Information card for entry 8106816

Structure parameters

• Formula: C15 H9 N3 S
• Calculated formula: C15 H9 N3 S
• SMILES: s1c(nc2c1cccc2)/C(=C/c1cccnc1)C#N
• Title of publication: Crystal structure of (E)-2-(benzo[d]thiazol-2-yl)-3-(pyridin-3-yl)acrylonitrile)
• Authors of publication: De-La-Torre, Pedro; Gutierrez, Margarita; Caballero, Julio; Trilleras, Jorge; Astudillo, Luis; Cardenas, Alejandro; Brito, Ivan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 171 - 173
• a: 9.5737 ± 0.0005 Å
• b: 12.0958 ± 0.0004 Å
• c: 12.2705 ± 0.0007 Å
• α: 64.083 ± 0.005°
• β: 80.907 ± 0.004°
• γ: 82.8 ± 0.004°
• Cell volume: 1259.44 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No